Abstract We investigated the aluminum and silver doped effects on the electrical structure and optical properties of SnO2. The SnO2: Ag/Al system was calculated by using the plane-wave pseudopotential method based on density functional theory. The energy band structure, density of states, defect formation energy and optical properties were analyzed to detect the different performance. It is found that the Al element can significantly reduce the ionization energy of the single acceptor Ag impurity level. The formation energy of acceptor AlSn is significantly lower than that of AgSn, and the formation of complex defects in the Ag–Al co-doped system is lower than that of AlSn. Besides, doped elements make the absorption edge of the system red-shifted. It implies a potential method for the design of photoelectric devices.

中文翻译：

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铝和银掺杂对 SnO2 电结构和光学性能的影响

摘要 我们研究了铝和银掺杂对 SnO2 的电结构和光学性能的影响。SnO2:Ag/Al 系统是通过使用基于密度泛函理论的平面波赝势法计算的。分析了能带结构、态密度、缺陷形成能和光学性质，以检测不同的性能。发现Al元素可以显着降低单受主Ag杂质能级的电离能。受主AlSn的形成能明显低于AgSn，Ag-Al共掺杂体系中复杂缺陷的形成低于AlSn。此外，掺杂元素使系统的吸收边发生红移。它意味着一种潜在的光电器件设计方法。